Task 38615211
| Name | HIF2A_2_A39_A13_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND1967_0 |
| Workunit | 31567513 |
| Created | 17 Apr 2026, 16:47:32 UTC |
| Sent | 17 Apr 2026, 17:01:02 UTC |
| Report deadline | 22 Apr 2026, 17:01:02 UTC |
| Received | 20 Apr 2026, 9:00:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 491403 |
| Run time | 3 hours 31 min 19 sec |
| CPU time | 3 hours 31 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,335.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 438.95 MB |
| Peak swap size | 12.53 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:51:16 (3400): wrapper (7.9.26016): starting
16:51:16 (3400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
16:51:17 (3400): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:51:17 (3400): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835192} normal block at 0x000001A3943ADA20, 8 bytes long.
Data: < | > 00 00 7C 94 A3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001A39448EA00, 1080 bytes long.
Data: < $ > 8C 24 00 00 CD CD CD CD 18 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A3943A1560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:38:05 (21560): wrapper (7.9.26016): starting
07:38:05 (21560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:15:41 (21560): C:/Windows/system32/cmd.exe exited; CPU time 6004.468750
09:15:41 (21560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 90426956 bytes.
Dumping objects ->
{1625} normal block at 0x00000194854051C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1614} normal block at 0x00000194854052A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1603} normal block at 0x00000194854050E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1592} normal block at 0x0000019485405230, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1581} normal block at 0x0000019485404E40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1550} normal block at 0x00000194853EC7E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x00000194853EB670, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1536} normal block at 0x0000019485407100, 8 bytes long.
Data: < ; > 00 00 3B 85 94 01 00 00
{912} normal block at 0x00000194853EEFE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x00000194854071A0, 8 bytes long.
Data: < x@ > B0 78 40 85 94 01 00 00
{298} normal block at 0x00000194853EEBF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000019485407330, 16 bytes long.
Data: < w@ > B8 77 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019485406B60, 16 bytes long.
Data: < w@ > 90 77 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019485402960, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000019485406B10, 16 bytes long.
Data: <hw@ > 68 77 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019485407290, 16 bytes long.
Data: <@w@ > 40 77 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019485406A20, 16 bytes long.
Data: < w@ > 18 77 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000194854069D0, 16 bytes long.
Data: < v@ > F0 76 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019485405150, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000019485407150, 16 bytes long.
Data: < > > 08 B6 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019485401FA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000019485406930, 16 bytes long.
Data: < > > E0 B5 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019485407240, 16 bytes long.
Data: < > > B8 B5 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019485406980, 16 bytes long.
Data: < > > 90 B5 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019485406610, 16 bytes long.
Data: <h > > 68 B5 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019485406D40, 16 bytes long.
Data: <@ > > 40 B5 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019485406CF0, 16 bytes long.
Data: < > > 18 B5 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019485401E20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000019485406AC0, 16 bytes long.
Data: < > > F0 B4 3E 85 94 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000194853EB4F0, 320 bytes long.
Data: < j@ @ > C0 6A 40 85 94 01 00 00 20 1E 40 85 94 01 00 00
{277} normal block at 0x0000019485406750, 16 bytes long.
Data: < v@ > D0 76 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000194854067A0, 16 bytes long.
Data: < v@ > A8 76 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019485402480, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000194854067F0, 16 bytes long.
Data: < v@ > 80 76 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019485402120, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000019485406890, 16 bytes long.
Data: < u@ > C8 75 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000194854073D0, 16 bytes long.
Data: < u@ > A0 75 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019485406FC0, 16 bytes long.
Data: <xu@ > 78 75 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000194854071F0, 16 bytes long.
Data: <Pu@ > 50 75 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019485406700, 16 bytes long.
Data: <(u@ > 28 75 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019485406DE0, 16 bytes long.
Data: < u@ > 00 75 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019485406840, 16 bytes long.
Data: < L@ > F0 4C 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019485404CF0, 40 bytes long.
Data: <@h@ > > 40 68 40 85 94 01 00 00 E0 C7 3E 85 94 01 00 00
{263} normal block at 0x0000019485406CA0, 16 bytes long.
Data: < t@ > E0 74 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019485406C50, 16 bytes long.
Data: < t@ > B8 74 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000194854021E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000194854066B0, 16 bytes long.
Data: < t@ > 90 74 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019485407490, 992 bytes long.
Data: < f@ !@ > B0 66 40 85 94 01 00 00 E0 21 40 85 94 01 00 00
{95} normal block at 0x0000019485402180, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000194853FEC20, 16 bytes long.
Data: < O@ > 90 4F 40 85 94 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000019485404F90, 40 bytes long.
Data: < ? !@ > 20 EC 3F 85 94 01 00 00 80 21 40 85 94 01 00 00
{72} normal block at 0x00000194853FF3A0, 16 bytes long.
Data: < 2 > 80 EA 97 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000194853FEEF0, 16 bytes long.
Data: <@ 2 > 40 E9 97 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000194853FE950, 16 bytes long.
Data: < W 2 > F8 57 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000194853FF300, 16 bytes long.
Data: < W 2 > D8 57 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000194853FEA90, 16 bytes long.
Data: <P 2 > 50 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000194853FEB80, 16 bytes long.
Data: <0 2 > 30 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000194853FF210, 16 bytes long.
Data: < 2 > E0 02 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000194853FF0D0, 16 bytes long.
Data: < 2 > 10 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000194853FED60, 16 bytes long.
Data: <p 2 > 70 04 94 32 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000194853FEA40, 16 bytes long.
Data: < 2 > 18 C0 92 32 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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